Progress in the discovery of new materials has been accelerated by the development of
reliable quantum-mechanical approaches to crystal structure prediction. The properties of a …

Electrides are materials in which electrons serve as anions. Here, the concept of inorganic
electrides is extended in several respects: from ionic crystals to intermetallic compounds in …

Thanks to the development of experimental high-pressure techniques and methods for
crystal-structure prediction based on quantum mechanics, in the past decade, numerous …

Pressure is a fundamental thermodynamic variable that can be used to control the properties
of materials, because it reduces interatomic distances and profoundly modifies electronic …

We demonstrate the application of deep neural networks as a machine-learning tool for the
analysis of a large collection of crystallographic data contained in the crystal structure …

Conspectus The crystal structure prediction (CSP) has emerged in recent years as a major
theme in research across many scientific disciplines in physics, chemistry, materials science …

The theoretical exploration of the phase diagrams of binary hydrides under pressure using
ab initio crystal structure prediction techniques coupled with first principles calculations has …

New techniques are advancing the frontier of high-pressure physics beyond 1 terapascal,
leading to new discoveries and offering stringent tests for condensed-matter theory and …

The main commercially used birefringent oxides α‐BaB2O4 and YVO4 have the
birefringences of 0.12 and 0.22. We propose a targeted high‐throughput screening system …

Mendeleev's introduction of the periodic table of elements is one of the most important
milestones in the history of chemistry, as it brought order into the known chemical and …